(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
C82H83Cl2F16N25O6 — CID 159812564
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)C(Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.CC(C)CCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C24H27ClF3N7O3.C22H21ClF4N6O.C18H17F5N6O.C18H18F4N6O/c1-14(2)4-8-38-23(37)34-6-7-35(18(12-34)22(36)32-13-24(26,27)28)19-3-5-29-21(33-19)17-11-31-20-16(17)9-15(25)10-30-20;23-12-6-13-14(8-29-18(13)28-7-12)19-30-9-15(24)20(32-19)33-16-4-2-1-3-11(16)5-17(33)21(34)31-10-22(25,26)27;1-3-17(2,16(30)27-8-18(21,22)23)29-15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13;1-9(2)14(17(29)26-8-18(20,21)22)27-13-3-4-23-16(28-13)12-7-25-15-11(12)5-10(19)6-24-15/h3,5,9-11,14,18H,4,6-8,12-13H2,1-2H3,(H,30,31)(H,32,36);6-9,11,16-17H,1-5,10H2,(H,28,29)(H,31,34);4-7H,3,8H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29);3-7,9,14H,8H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28)/t18-;11-,16-,17-;;/m10../s1
InChIKeyNLFFGKFBMLIEFS-VUBZHXEWSA-N
MW1889.61 g/mol
LogP15.48
Rot. Bonds23
About (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 159812564) has the molecular formula C82H83Cl2F16N25O6 and a molecular weight of 1889.61 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
Molecular Properties
| Compound Name | (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate |
|---|---|
| PubChem CID | 159812564 |
| Molecular Formula | C82H83Cl2F16N25O6 |
| Molecular Weight | 1889.61 g/mol |
| Exact Mass | 1887.61 |
| IUPAC Name | (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate |
| SMILES | CC(C)C(Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.CC(C)CCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F |
| InChI | InChI=1S/C24H27ClF3N7O3.C22H21ClF4N6O.C18H17F5N6O.C18H18F4N6O/c1-14(2)4-8-38-23(37)34-6-7-35(18(12-34)22(36)32-13-24(26,27)28)19-3-5-29-21(33-19)17-11-31-20-16(17)9-15(25)10-30-20;23-12-6-13-14(8-29-18(13)28-7-12)19-30-9-15(24)20(32-19)33-16-4-2-1-3-11(16)5-17(33)21(34)31-10-22(25,26)27;1-3-17(2,16(30)27-8-18(21,22)23)29-15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13;1-9(2)14(17(29)26-8-18(20,21)22)27-13-3-4-23-16(28-13)12-7-25-15-11(12)5-10(19)6-24-15/h3,5,9-11,14,18H,4,6-8,12-13H2,1-2H3,(H,30,31)(H,32,36);6-9,11,16-17H,1-5,10H2,(H,28,29)(H,31,34);4-7H,3,8H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29);3-7,9,14H,8H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28)/t18-;11-,16-,17-;;/m10../s1 |
| InChIKey | NLFFGKFBMLIEFS-VUBZHXEWSA-N |
| XLogP | 15.48 |
| TPSA | 394.32 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 131 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1889.61 |
| LogP ≤ 5 | 15.48 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate (CID 159812564) is (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is CC(C)C(Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.CC(C)CCOC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is NLFFGKFBMLIEFS-VUBZHXEWSA-N. The full InChI is InChI=1S/C24H27ClF3N7O3.C22H21ClF4N6O.C18H17F5N6O.C18H18F4N6O/c1-14(2)4-8-38-23(37)34-6-7-35(18(12-34)22(36)32-13-24(26,27)28)19-3-5-29-21(33-19)17-11-31-20-16(17)9-15(25)10-30-20;23-12-6-13-14(8-29-18(13)28-7-12)19-30-9-15(24)20(32-19)33-16-4-2-1-3-11(16)5-17(33)21(34)31-10-22(25,26)27;1-3-17(2,16(30)27-8-18(21,22)23)29-15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13;1-9(2)14(17(29)26-8-18(20,21)22)27-13-3-4-23-16(28-13)12-7-25-15-11(12)5-10(19)6-24-15/h3,5,9-11,14,18H,4,6-8,12-13H2,1-2H3,(H,30,31)(H,32,36);6-9,11,16-17H,1-5,10H2,(H,28,29)(H,31,34);4-7H,3,8H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29);3-7,9,14H,8H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28)/t18-;11-,16-,17-;;/m10../s1.
What are the key properties of (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate?
(2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 1889.61 g/mol, XLogP of 15.48, 23 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;3-methylbutyl (3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 159812564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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